3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate

C24H26O11 — CID 162506450

IUPAC3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
SMILESCCC(O)COC(=O)c1ccc(C(=O)OCC(O)COC(=O)c2cc(O)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C24H26O11/c1-3-18(25)11-33-22(29)14-4-6-15(7-5-14)23(30)34-12-20(27)13-35-24(31)17-8-16(21(28)32-2)9-19(26)10-17/h4-10,18,20,25-27H,3,11-13H2,1-2H3
InChIKeyLTGQSWQMUZHKGB-UHFFFAOYSA-N
MW490.46 g/mol
LogP1.48
Rot. Bonds11

About 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate

3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 162506450) has the molecular formula C24H26O11 and a molecular weight of 490.46 g/mol. Its IUPAC name is 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
PubChem CID162506450
Molecular FormulaC24H26O11
Molecular Weight490.46 g/mol
Exact Mass490.15
IUPAC Name3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
SMILESCCC(O)COC(=O)c1ccc(C(=O)OCC(O)COC(=O)c2cc(O)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C24H26O11/c1-3-18(25)11-33-22(29)14-4-6-15(7-5-14)23(30)34-12-20(27)13-35-24(31)17-8-16(21(28)32-2)9-19(26)10-17/h4-10,18,20,25-27H,3,11-13H2,1-2H3
InChIKeyLTGQSWQMUZHKGB-UHFFFAOYSA-N
XLogP1.48
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-O-[1-hydroxy-2-[4-(2-hydroxypropoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 118603279
2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
1-O-[2-hydroxy-3-[4-(2-hydroxy-3-methylbutoxy)carbonylbenzoyl]oxypropyl] 3-O-(3-methylpentan-3-yl) 5-hydroxybenzene-1,3-dicarboxylate
CID 166912645
2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate
CID 118579672
1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
CID 59248463
1-O-[2-hydroxy-3-[4-(2-hydroxybutylperoxymethyl)benzoyl]oxypropyl] 4-O-methyl 2,3-dihydroxybutanedioate
CID 58013521
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 174856896
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate
CID 162506452
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate (CID 162506450) is 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate is CCC(O)COC(=O)c1ccc(C(=O)OCC(O)COC(=O)c2cc(O)cc(C(=O)OC)c2)cc1.
What is the InChIKey of 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is LTGQSWQMUZHKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O11/c1-3-18(25)11-33-22(29)14-4-6-15(7-5-14)23(30)34-12-20(27)13-35-24(31)17-8-16(21(28)32-2)9-19(26)10-17/h4-10,18,20,25-27H,3,11-13H2,1-2H3.
What are the key properties of 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate?
3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 490.46 g/mol, XLogP of 1.48, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 162506450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).